methyl 1-[(3R,5S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[(diphenylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 696546
• 分子式: C30H28ClN5O5
• 平均质量: 574.02682
• 单一同位素质量: 573.1778967
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c(cc3c(c2)OCO3)Cl)C1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C30H28ClN5O5/c1-39-30(38)24-17-36(34-33-24)22-13-25(35(16-22)15-21-12-26-27(14-23(21)31)41-18-40-26)29(37)32-28(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,14,17,22,25,28H,13,15-16,18H2,1H3,(H,32,37)/t22-,25+/m1/s1
• InChIKey: ZGWOLSOWTVNFQH-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[(diphenylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(diphenylmethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-{[(diphenylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.815418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2194614
• LogD (pH = 7.4): 4.7308927
• Log P: 4.7435412
• 摩尔折射率: 162.1859 cm^3
• 极化性: 58.73571 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.88
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8